1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 717603
• Molecular Formular: C23H29F3N4O2
• Molecular Mass: 450.4971696
• Monoisotopic Mass: 450.22426085
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H29F3N4O2/c1-16(2)20-14-21(32-27-20)22(31)30-8-4-7-19(15-30)29-11-9-28(10-12-29)18-6-3-5-17(13-18)23(24,25)26/h3,5-6,13-14,16,19H,4,7-12,15H2,1-2H3
• InChIKey: BTKHHRSABYTGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4188478
• LogD (pH = 7.4): 3.8522506
• Log P: 4.0309744
• Molar Refractivity: 117.7948 cm^3
• Polarizability: 43.059673 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -5.56
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3